N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H23F3N4O3 — CID 46100619

IUPACN-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H23F3N4O3/c1-18-8-13-24-23(14-18)33-25(38-24)17-34(16-19-9-11-21(37-2)12-10-19)27(36)22-15-32-35(26(22)28(29,30)31)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3
InChIKeyVPXRJJAZJNXLML-UHFFFAOYSA-N
MW520.51 g/mol
LogP6.19
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46100619) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46100619
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H23F3N4O3/c1-18-8-13-24-23(14-18)33-25(38-24)17-34(16-19-9-11-21(37-2)12-10-19)27(36)22-15-32-35(26(22)28(29,30)31)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3
InChIKeyVPXRJJAZJNXLML-UHFFFAOYSA-N
XLogP6.19
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46100619) is N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(CN(Cc2nc3cc(C)ccc3o2)C(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VPXRJJAZJNXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-18-8-13-24-23(14-18)33-25(38-24)17-34(16-19-9-11-21(37-2)12-10-19)27(36)22-15-32-35(26(22)28(29,30)31)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46100619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).